 
  Mrv1533006041517142D          
 
 13 13  0  0  1  0            999 V2000
   11.7086   -9.5629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9852   -9.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7086   -8.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4217   -9.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2763   -9.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9852   -8.3150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4217  -10.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1306   -9.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2763   -8.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5597   -9.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508   -9.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5597  -10.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9814   -7.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB004261

> <DATABASE_NAME>
M2MDB

> <SMILES>
O[C@H]1C[C@H](N=C(C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)/t3-,4-/m0/s1

> <INCHI_KEY>
DVTPRYHENFBCII-IMJSIDKUSA-N

> <FORMULA>
C7H9NO5

> <MOLECULAR_WEIGHT>
187.151

> <EXACT_MASS>
187.048072394

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.45089079721641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-4-hydroxy-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-0.6398823156666666

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8662674300864146

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1319547579253695

> <JCHEM_PKA_STRONGEST_BASIC>
-2.264871455221128

> <JCHEM_POLAR_SURFACE_AREA>
107.19000000000001

> <JCHEM_REFRACTIVITY>
39.7416

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-4-hydroxy-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
